1-(propan-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 99130
• Molecular Formular: C12H11F3N2O2
• Molecular Mass: 272.2231496
• Monoisotopic Mass: 272.07726226
• SMILES: [nH]1c2c(ccc(c2)C(F)(F)F)n(c(=O)c1=O)C(C)C
• Canonical SMILES: O=c1[nH]c2cc(ccc2n(c1=O)C(C)C)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O2/c1-6(2)17-9-4-3-7(12(13,14)15)5-8(9)16-10(18)11(17)19/h3-6H,1-2H3,(H,16,18)
• InChIKey: MHFXSTVJEBLJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 1-isopropyl-6-(trifluoromethyl)-4H-quinoxaline-2,3-dione
• Synonyms: 1-Isopropyl-6-(trifluoromethyl)-1H,4H-quinoxaline-2,3-dione

Database IDs

• MDL Number: MFCD00203217
• PubChem SID: 162085425
• PubChem CID: 2775229

CALCULATED PROPERTIES

• Acid pKa: 10.372781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1468985
• LogD (pH = 7.4): 2.1464648
• Log P: 2.146904
• Molar Refractivity: 63.1922 cm^3
• Polarizability: 22.483301 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-217°C

Safety Information

• Storage Warning: Irritant